[3-(cyclopropylmethyl)-1-(furan-3-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 722334
• 分子式: C15H23NO2
• 平均质量: 249.34862
• 单一同位素质量: 249.17287898
• SMILES: N1(CC(CC2CC2)(CO)CCC1)Cc1cocc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cocc1)CC1CC1
• InChI: InChI=1S/C15H23NO2/c17-12-15(8-13-2-3-13)5-1-6-16(11-15)9-14-4-7-18-10-14/h4,7,10,13,17H,1-3,5-6,8-9,11-12H2
• InChIKey: NYYQCXWALPLUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(furan-3-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(furan-3-ylmethyl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(3-furylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070783
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.83611935
• LogD (pH = 7.4): 0.9057147
• Log P: 2.0798874
• 摩尔折射率: 71.8489 cm^3
• 极化性: 28.132086 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -1.84
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 5